REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fjb_1_D DATA FIRST_RESID 2702 DATA SEQUENCE PSFVNPEKCD GCKALERTAC EYICPNDLMT LDKEKMKAYN REPDMCWECY DATA SEQUENCE SCVKMCPQGA IDVRGYVDYS PLGGACVPMR GTSDIMWTVK YRNGKVLRFK DATA SEQUENCE FAIRTTPWGS IQPFEGFPEP TEEALKSELL AGEPEIIGTS EFPQVKKKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2702 P HA 0.000 nan 4.420 nan 0.000 0.216 2702 P C 0.000 177.229 177.300 -0.118 0.000 1.155 2702 P CA 0.000 62.929 63.100 -0.284 0.000 0.800 2702 P CB 0.000 31.616 31.700 -0.140 0.000 0.726 2703 S N 0.364 116.001 115.700 -0.104 0.000 2.592 2703 S HA 0.787 5.257 4.470 -0.000 0.000 0.271 2703 S C -0.333 174.310 174.600 0.071 0.000 1.326 2703 S CA -0.384 57.752 58.200 -0.107 0.000 1.024 2703 S CB 0.207 63.310 63.200 -0.162 0.000 0.921 2703 S HN 0.536 nan 8.310 nan 0.000 0.527 2704 F N -1.015 118.885 119.950 -0.084 0.000 2.619 2704 F HA 0.737 5.264 4.527 -0.000 0.000 0.308 2704 F C -1.564 174.220 175.800 -0.026 0.000 1.097 2704 F CA -1.462 56.516 58.000 -0.037 0.000 0.953 2704 F CB 0.867 39.846 39.000 -0.035 0.000 1.287 2704 F HN 0.415 nan 8.300 nan 0.000 0.446 2705 V N 2.589 122.568 119.914 0.107 0.000 2.427 2705 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 2705 V C -0.377 175.783 176.094 0.110 0.000 1.034 2705 V CA -0.698 61.608 62.300 0.010 0.000 0.893 2705 V CB 1.348 33.200 31.823 0.047 0.000 0.982 2705 V HN 0.801 nan 8.190 nan 0.000 0.452 2706 N N 6.342 125.057 118.700 0.024 0.000 2.401 2706 N HA 0.247 4.987 4.740 -0.000 0.000 0.255 2706 N C -1.739 173.803 175.510 0.054 0.000 1.110 2706 N CA -1.997 51.102 53.050 0.081 0.000 0.949 2706 N CB 1.706 40.214 38.487 0.034 0.000 1.110 2706 N HN 0.242 nan 8.380 nan 0.000 0.490 2707 P HA -0.150 nan 4.420 nan 0.000 0.216 2707 P C 0.831 178.148 177.300 0.029 0.000 1.150 2707 P CA 1.063 64.190 63.100 0.045 0.000 0.843 2707 P CB 0.382 32.107 31.700 0.042 0.000 0.787 2708 E N -0.069 120.148 120.200 0.029 0.000 2.268 2708 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 2708 E C 1.516 178.122 176.600 0.010 0.000 0.995 2708 E CA 1.447 57.858 56.400 0.018 0.000 0.836 2708 E CB -0.362 29.350 29.700 0.020 0.000 0.763 2708 E HN 0.152 nan 8.360 nan 0.000 0.491 2709 K N -1.176 119.228 120.400 0.007 0.000 2.370 2709 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 2709 K C 0.250 176.845 176.600 -0.009 0.000 1.070 2709 K CA 0.204 56.487 56.287 -0.006 0.000 0.998 2709 K CB 0.332 32.822 32.500 -0.016 0.000 0.911 2709 K HN 0.084 nan 8.250 nan 0.000 0.533 2710 C N 3.768 123.067 119.300 -0.002 0.000 2.585 2710 C HA 0.104 4.564 4.460 -0.000 0.000 0.406 2710 C C 0.616 175.608 174.990 0.004 0.000 1.312 2710 C CA -0.311 58.707 59.018 -0.001 0.000 1.924 2710 C CB -0.173 27.573 27.740 0.010 0.000 2.578 2710 C HN 0.519 nan 8.230 nan 0.000 0.580 2711 D N 2.374 122.773 120.400 -0.001 0.000 2.571 2711 D HA 0.177 4.817 4.640 -0.000 0.000 0.239 2711 D C 1.229 177.530 176.300 0.002 0.000 1.267 2711 D CA 0.399 54.399 54.000 0.000 0.000 0.823 2711 D CB -0.453 40.344 40.800 -0.005 0.000 1.056 2711 D HN 1.196 nan 8.370 nan 0.000 0.494 2712 G N 0.297 109.101 108.800 0.007 0.000 2.187 2712 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.261 2712 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.261 2712 G C 1.035 175.936 174.900 0.001 0.000 1.000 2712 G CA 0.056 45.161 45.100 0.009 0.000 0.718 2712 G HN 0.708 nan 8.290 nan 0.000 0.519 2713 C N -1.395 117.901 119.300 -0.006 0.000 4.233 2713 C HA -0.193 4.266 4.460 -0.000 0.000 0.292 2713 C C 2.126 177.108 174.990 -0.013 0.000 1.469 2713 C CA 1.308 60.319 59.018 -0.013 0.000 2.013 2713 C CB -1.474 26.257 27.740 -0.014 0.000 1.282 2713 C HN 0.692 nan 8.230 nan 0.000 0.796 2714 K N -0.110 120.285 120.400 -0.009 0.000 2.574 2714 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 2714 K C 1.507 178.099 176.600 -0.012 0.000 1.035 2714 K CA 1.138 57.420 56.287 -0.008 0.000 0.982 2714 K CB -0.189 32.309 32.500 -0.003 0.000 0.795 2714 K HN 0.790 nan 8.250 nan 0.000 0.491 2715 A N 0.208 123.018 122.820 -0.016 0.000 2.503 2715 A HA 0.281 4.601 4.320 -0.000 0.000 0.263 2715 A C -0.051 177.518 177.584 -0.025 0.000 1.258 2715 A CA -0.189 51.837 52.037 -0.019 0.000 0.936 2715 A CB 0.214 19.204 19.000 -0.018 0.000 1.070 2715 A HN 0.044 nan 8.150 nan 0.000 0.522 2716 L N -1.359 119.847 121.223 -0.028 0.000 2.309 2716 L HA 0.430 4.770 4.340 -0.000 0.000 0.261 2716 L C 1.001 177.847 176.870 -0.040 0.000 1.021 2716 L CA -0.252 54.565 54.840 -0.038 0.000 0.823 2716 L CB 1.198 43.230 42.059 -0.044 0.000 1.366 2716 L HN 0.314 nan 8.230 nan 0.000 0.423 2717 E N 0.493 120.662 120.200 -0.051 0.000 2.208 2717 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 2717 E C -0.167 176.400 176.600 -0.056 0.000 0.988 2717 E CA 0.682 57.051 56.400 -0.052 0.000 0.828 2717 E CB 0.211 29.874 29.700 -0.062 0.000 0.763 2717 E HN 0.457 nan 8.360 nan 0.000 0.478 2718 R N -0.675 119.784 120.500 -0.069 0.000 2.739 2718 R HA 0.357 4.697 4.340 -0.000 0.000 0.271 2718 R C -1.175 175.101 176.300 -0.039 0.000 1.010 2718 R CA -0.741 55.322 56.100 -0.062 0.000 0.897 2718 R CB 0.964 31.195 30.300 -0.115 0.000 1.236 2718 R HN -0.321 nan 8.270 nan 0.000 0.466 2719 T N 2.102 116.654 114.554 -0.004 0.000 2.727 2719 T HA 0.238 4.588 4.350 -0.000 0.000 0.295 2719 T C 1.395 176.126 174.700 0.052 0.000 0.915 2719 T CA 0.219 62.327 62.100 0.013 0.000 1.066 2719 T CB 1.249 70.126 68.868 0.015 0.000 0.891 2719 T HN 0.698 nan 8.240 nan 0.000 0.516 2720 A N 3.140 125.983 122.820 0.038 0.000 1.873 2720 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 2720 A C 2.631 180.286 177.584 0.119 0.000 1.193 2720 A CA 2.047 54.139 52.037 0.091 0.000 0.629 2720 A CB -1.318 17.701 19.000 0.032 0.000 0.826 2720 A HN 1.067 nan 8.150 nan 0.000 0.447 2721 C N -0.957 118.368 119.300 0.041 0.000 2.429 2721 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 2721 C C 2.474 177.462 174.990 -0.003 0.000 1.262 2721 C CA 1.294 60.315 59.018 0.005 0.000 1.733 2721 C CB -1.483 26.239 27.740 -0.029 0.000 2.010 2721 C HN 0.710 nan 8.230 nan 0.000 0.483 2722 E N 0.020 120.225 120.200 0.008 0.000 2.110 2722 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 2722 E C 2.043 178.657 176.600 0.024 0.000 0.988 2722 E CA 1.565 57.962 56.400 -0.005 0.000 0.804 2722 E CB -0.447 29.253 29.700 -0.000 0.000 0.745 2722 E HN 0.853 nan 8.360 nan 0.000 0.458 2723 Y N 0.510 120.790 120.300 -0.034 0.000 2.200 2723 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 2723 Y C 2.001 177.890 175.900 -0.018 0.000 1.137 2723 Y CA 1.443 59.528 58.100 -0.025 0.000 1.163 2723 Y CB -0.235 38.210 38.460 -0.025 0.000 0.988 2723 Y HN 0.088 nan 8.280 nan 0.000 0.518 2724 I N 0.091 120.451 120.570 -0.350 0.000 2.480 2724 I HA -0.043 4.127 4.170 -0.000 0.000 0.251 2724 I C 0.873 176.852 176.117 -0.231 0.000 1.124 2724 I CA 0.218 61.265 61.300 -0.421 0.000 1.444 2724 I CB -0.460 37.462 38.000 -0.130 0.000 1.098 2724 I HN 0.344 nan 8.210 nan 0.000 0.428 2725 C N 4.138 123.360 119.300 -0.132 0.000 2.409 2725 C HA -0.005 4.455 4.460 -0.000 0.000 0.398 2725 C C -0.584 174.357 174.990 -0.082 0.000 1.507 2725 C CA -0.933 58.040 59.018 -0.076 0.000 1.460 2725 C CB -0.462 27.244 27.740 -0.058 0.000 2.472 2725 C HN 0.344 nan 8.230 nan 0.000 0.614 2726 P HA -0.023 nan 4.420 nan 0.000 0.225 2726 P C 0.778 178.038 177.300 -0.067 0.000 1.148 2726 P CA 1.184 64.246 63.100 -0.063 0.000 0.779 2726 P CB 0.022 31.699 31.700 -0.039 0.000 0.780 2727 N N -0.774 117.899 118.700 -0.045 0.000 2.204 2727 N HA 0.034 4.774 4.740 -0.000 0.000 0.219 2727 N C -0.400 175.087 175.510 -0.037 0.000 1.151 2727 N CA -0.022 53.002 53.050 -0.043 0.000 0.867 2727 N CB -0.571 37.903 38.487 -0.022 0.000 1.043 2727 N HN -0.192 nan 8.380 nan 0.000 0.516 2728 D N -0.149 120.222 120.400 -0.048 0.000 2.723 2728 D HA -0.189 4.450 4.640 -0.000 0.000 0.236 2728 D C 0.433 176.701 176.300 -0.053 0.000 1.138 2728 D CA 0.553 54.522 54.000 -0.051 0.000 0.676 2728 D CB -1.038 39.736 40.800 -0.043 0.000 1.069 2728 D HN 0.368 nan 8.370 nan 0.000 0.430 2729 L N -0.966 120.226 121.223 -0.052 0.000 2.298 2729 L HA 0.160 4.500 4.340 -0.000 0.000 0.209 2729 L C 1.203 178.000 176.870 -0.121 0.000 1.084 2729 L CA 0.099 54.903 54.840 -0.060 0.000 0.816 2729 L CB -0.235 41.810 42.059 -0.022 0.000 0.967 2729 L HN 0.161 nan 8.230 nan 0.000 0.460 2730 M N 0.661 120.191 119.600 -0.118 0.000 2.162 2730 M HA 0.272 4.752 4.480 -0.000 0.000 0.356 2730 M C 0.033 176.213 176.300 -0.200 0.000 1.303 2730 M CA 0.724 55.927 55.300 -0.161 0.000 1.116 2730 M CB 0.472 33.013 32.600 -0.100 0.000 1.632 2730 M HN -0.084 nan 8.290 nan 0.000 0.469 2731 T N 3.206 117.554 114.554 -0.342 0.000 2.816 2731 T HA 0.742 5.092 4.350 -0.000 0.000 0.299 2731 T C -1.310 173.215 174.700 -0.290 0.000 1.230 2731 T CA -0.676 61.242 62.100 -0.303 0.000 1.007 2731 T CB 1.381 70.047 68.868 -0.338 0.000 1.289 2731 T HN 0.578 nan 8.240 nan 0.000 0.508 2732 L N 2.479 123.642 121.223 -0.101 0.000 2.309 2732 L HA 0.463 4.802 4.340 -0.000 0.000 0.282 2732 L C -0.337 176.638 176.870 0.175 0.000 1.036 2732 L CA -0.831 54.030 54.840 0.035 0.000 0.806 2732 L CB 1.425 43.503 42.059 0.032 0.000 1.220 2732 L HN 0.637 nan 8.230 nan 0.000 0.429 2733 D N 2.550 123.123 120.400 0.288 0.000 2.422 2733 D HA 0.086 4.726 4.640 -0.000 0.000 0.227 2733 D C 0.763 177.134 176.300 0.118 0.000 1.190 2733 D CA -0.230 53.924 54.000 0.256 0.000 0.905 2733 D CB 1.117 42.014 40.800 0.162 0.000 1.034 2733 D HN 0.296 nan 8.370 nan 0.000 0.507 2734 K N 2.181 122.636 120.400 0.091 0.000 2.286 2734 K HA -0.204 4.116 4.320 -0.000 0.000 0.203 2734 K C 1.502 178.125 176.600 0.038 0.000 1.045 2734 K CA 1.108 57.427 56.287 0.054 0.000 0.935 2734 K CB 0.138 32.664 32.500 0.043 0.000 0.737 2734 K HN 0.337 nan 8.250 nan 0.000 0.460 2735 E N 1.498 121.718 120.200 0.034 0.000 2.006 2735 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 2735 E C 1.219 177.829 176.600 0.016 0.000 0.993 2735 E CA 1.720 58.130 56.400 0.016 0.000 0.808 2735 E CB 0.073 29.775 29.700 0.003 0.000 0.764 2735 E HN 0.222 nan 8.360 nan 0.000 0.449 2736 K N -0.551 119.861 120.400 0.020 0.000 2.305 2736 K HA 0.085 4.405 4.320 -0.000 0.000 0.199 2736 K C 0.011 176.628 176.600 0.029 0.000 1.047 2736 K CA 0.617 56.916 56.287 0.020 0.000 0.976 2736 K CB 0.187 32.698 32.500 0.019 0.000 0.765 2736 K HN 0.098 nan 8.250 nan 0.000 0.474 2737 M N 0.772 120.397 119.600 0.041 0.000 2.427 2737 M HA -0.179 4.301 4.480 -0.000 0.000 0.204 2737 M C -1.130 175.196 176.300 0.044 0.000 0.413 2737 M CA 1.284 56.607 55.300 0.039 0.000 0.507 2737 M CB -2.078 30.537 32.600 0.024 0.000 1.823 2737 M HN 0.103 nan 8.290 nan 0.000 0.859 2738 K N -0.708 119.733 120.400 0.068 0.000 2.464 2738 K HA 0.835 5.155 4.320 -0.000 0.000 0.253 2738 K C 0.065 176.743 176.600 0.130 0.000 0.933 2738 K CA -0.268 56.065 56.287 0.075 0.000 0.801 2738 K CB 2.325 34.865 32.500 0.066 0.000 1.271 2738 K HN 0.250 nan 8.250 nan 0.000 0.430 2739 A N 1.755 124.633 122.820 0.097 0.000 2.313 2739 A HA 0.604 4.924 4.320 -0.000 0.000 0.261 2739 A C -0.980 176.722 177.584 0.196 0.000 1.090 2739 A CA 0.073 52.163 52.037 0.088 0.000 0.807 2739 A CB -0.009 18.993 19.000 0.004 0.000 1.055 2739 A HN 0.747 nan 8.150 nan 0.000 0.492 2740 Y N -0.926 119.381 120.300 0.012 0.000 2.604 2740 Y HA 0.514 5.064 4.550 -0.000 0.000 0.331 2740 Y C -0.872 175.039 175.900 0.017 0.000 1.158 2740 Y CA -1.437 56.676 58.100 0.021 0.000 1.056 2740 Y CB 0.970 39.444 38.460 0.024 0.000 1.330 2740 Y HN 0.537 nan 8.280 nan 0.000 0.457 2741 N N 2.760 121.527 118.700 0.112 0.000 2.406 2741 N HA 0.127 4.867 4.740 -0.000 0.000 0.251 2741 N C 0.773 176.351 175.510 0.113 0.000 1.069 2741 N CA -0.283 52.780 53.050 0.022 0.000 0.947 2741 N CB 0.979 39.503 38.487 0.060 0.000 1.111 2741 N HN 0.991 nan 8.380 nan 0.000 0.497 2742 R N 2.430 122.906 120.500 -0.040 0.000 2.235 2742 R HA 0.027 4.367 4.340 -0.000 0.000 0.213 2742 R C -0.009 176.359 176.300 0.113 0.000 1.059 2742 R CA 0.925 57.089 56.100 0.106 0.000 0.997 2742 R CB 0.222 30.502 30.300 -0.032 0.000 0.884 2742 R HN 0.545 nan 8.270 nan 0.000 0.462 2743 E N 0.955 121.197 120.200 0.070 0.000 2.934 2743 E HA 0.163 4.513 4.350 -0.000 0.000 0.343 2743 E C -2.161 174.481 176.600 0.070 0.000 1.148 2743 E CA -1.582 54.858 56.400 0.067 0.000 0.803 2743 E CB 1.378 31.108 29.700 0.049 0.000 1.541 2743 E HN -0.018 nan 8.360 nan 0.000 0.380 2744 P HA -0.180 nan 4.420 nan 0.000 0.219 2744 P C 0.728 178.099 177.300 0.118 0.000 1.146 2744 P CA 1.211 64.359 63.100 0.079 0.000 0.808 2744 P CB 0.180 31.918 31.700 0.063 0.000 0.779 2745 D N -1.983 118.485 120.400 0.114 0.000 2.352 2745 D HA -0.058 4.582 4.640 -0.000 0.000 0.232 2745 D C 1.300 177.688 176.300 0.146 0.000 1.055 2745 D CA 0.447 54.532 54.000 0.142 0.000 0.891 2745 D CB -0.577 40.281 40.800 0.097 0.000 0.897 2745 D HN 0.120 nan 8.370 nan 0.000 0.529 2746 M N 0.283 119.963 119.600 0.134 0.000 2.412 2746 M HA 0.151 4.631 4.480 -0.000 0.000 0.315 2746 M C -0.308 176.090 176.300 0.163 0.000 1.092 2746 M CA -0.461 54.912 55.300 0.122 0.000 0.974 2746 M CB 0.372 33.013 32.600 0.068 0.000 1.437 2746 M HN 0.131 nan 8.290 nan 0.000 0.524 2747 C N 0.893 120.321 119.300 0.214 0.000 2.415 2747 C HA 0.184 4.643 4.460 -0.000 0.000 0.369 2747 C C 1.040 176.278 174.990 0.414 0.000 1.279 2747 C CA -0.253 58.901 59.018 0.227 0.000 1.886 2747 C CB -0.089 27.718 27.740 0.111 0.000 2.468 2747 C HN 0.766 nan 8.230 nan 0.000 0.553 2748 W N 3.024 124.420 121.300 0.161 0.000 3.290 2748 W HA 0.243 4.902 4.660 -0.000 0.000 0.287 2748 W C 1.182 177.848 176.519 0.244 0.000 1.288 2748 W CA 0.239 57.709 57.345 0.210 0.000 1.725 2748 W CB -0.441 29.096 29.460 0.128 0.000 1.103 2748 W HN 0.892 nan 8.180 nan 0.000 0.670 2749 E N -0.759 119.591 120.200 0.250 0.000 2.252 2749 E HA -0.310 4.040 4.350 -0.000 0.000 0.218 2749 E C 1.299 178.034 176.600 0.226 0.000 1.253 2749 E CA 0.624 57.086 56.400 0.103 0.000 0.705 2749 E CB -1.706 28.030 29.700 0.060 0.000 1.172 2749 E HN 0.495 nan 8.360 nan 0.000 0.369 2750 C N -2.003 117.459 119.300 0.270 0.000 2.594 2750 C HA 0.089 4.549 4.460 -0.000 0.000 0.265 2750 C C 1.255 176.493 174.990 0.414 0.000 1.351 2750 C CA 0.334 59.541 59.018 0.316 0.000 1.744 2750 C CB -0.746 27.256 27.740 0.438 0.000 1.890 2750 C HN 0.713 nan 8.230 nan 0.000 0.551 2751 Y N 0.857 121.225 120.300 0.113 0.000 4.798 2751 Y HA -0.289 4.261 4.550 -0.000 0.000 0.237 2751 Y C 1.887 177.835 175.900 0.080 0.000 1.017 2751 Y CA 0.812 58.977 58.100 0.108 0.000 2.010 2751 Y CB -2.456 36.127 38.460 0.205 0.000 1.582 2751 Y HN 0.467 nan 8.280 nan 0.000 0.621 2752 S N -0.645 115.163 115.700 0.181 0.000 2.356 2752 S HA -0.266 4.204 4.470 -0.000 0.000 0.223 2752 S C 2.155 176.784 174.600 0.048 0.000 1.032 2752 S CA 1.425 59.692 58.200 0.111 0.000 1.005 2752 S CB -0.624 62.627 63.200 0.085 0.000 0.867 2752 S HN 0.793 nan 8.310 nan 0.000 0.449 2753 C N 0.948 120.254 119.300 0.011 0.000 2.429 2753 C HA 0.040 4.500 4.460 -0.000 0.000 0.277 2753 C C 2.396 177.361 174.990 -0.042 0.000 1.262 2753 C CA 0.191 59.194 59.018 -0.026 0.000 1.733 2753 C CB -1.574 26.133 27.740 -0.055 0.000 2.010 2753 C HN 0.318 nan 8.230 nan 0.000 0.483 2754 V N 2.031 121.913 119.914 -0.054 0.000 2.287 2754 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 2754 V C 2.891 178.965 176.094 -0.032 0.000 1.053 2754 V CA 2.555 64.817 62.300 -0.062 0.000 1.027 2754 V CB -0.736 31.063 31.823 -0.039 0.000 0.646 2754 V HN 0.608 nan 8.190 nan 0.000 0.447 2755 K N -0.674 119.729 120.400 0.005 0.000 2.148 2755 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 2755 K C 1.824 178.392 176.600 -0.053 0.000 1.050 2755 K CA 1.133 57.396 56.287 -0.039 0.000 0.942 2755 K CB -0.162 32.333 32.500 -0.007 0.000 0.724 2755 K HN 0.307 nan 8.250 nan 0.000 0.446 2756 M N 0.033 119.615 119.600 -0.030 0.000 2.502 2756 M HA 0.036 4.515 4.480 -0.000 0.000 0.243 2756 M C 0.563 176.843 176.300 -0.034 0.000 1.130 2756 M CA -0.122 55.160 55.300 -0.029 0.000 1.055 2756 M CB -0.748 31.860 32.600 0.015 0.000 1.457 2756 M HN 0.053 nan 8.290 nan 0.000 0.488 2757 C N 5.912 125.186 119.300 -0.043 0.000 2.619 2757 C HA 0.206 4.666 4.460 -0.000 0.000 0.389 2757 C C -0.257 174.701 174.990 -0.055 0.000 1.314 2757 C CA -1.179 57.811 59.018 -0.047 0.000 1.678 2757 C CB -0.033 27.672 27.740 -0.060 0.000 2.398 2757 C HN 0.344 nan 8.230 nan 0.000 0.582 2758 P HA -0.113 nan 4.420 nan 0.000 0.225 2758 P C 0.771 178.042 177.300 -0.049 0.000 1.148 2758 P CA 1.463 64.531 63.100 -0.053 0.000 0.779 2758 P CB 0.134 31.804 31.700 -0.050 0.000 0.780 2759 Q N -1.051 118.722 119.800 -0.045 0.000 2.319 2759 Q HA 0.199 4.539 4.340 -0.000 0.000 0.202 2759 Q C 1.394 177.365 176.000 -0.048 0.000 0.896 2759 Q CA 0.540 56.319 55.803 -0.041 0.000 0.942 2759 Q CB -0.366 28.353 28.738 -0.033 0.000 1.083 2759 Q HN 0.308 nan 8.270 nan 0.000 0.510 2760 G N 1.480 110.244 108.800 -0.059 0.000 2.305 2760 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.287 2760 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.287 2760 G C 0.787 175.641 174.900 -0.076 0.000 1.036 2760 G CA 0.561 45.619 45.100 -0.070 0.000 0.887 2760 G HN 0.471 nan 8.290 nan 0.000 0.505 2761 A N -1.037 121.736 122.820 -0.079 0.000 2.238 2761 A HA 0.625 4.944 4.320 -0.000 0.000 0.210 2761 A C 1.082 178.575 177.584 -0.152 0.000 1.179 2761 A CA 0.542 52.528 52.037 -0.085 0.000 0.827 2761 A CB 0.222 19.190 19.000 -0.052 0.000 0.856 2761 A HN 0.678 nan 8.150 nan 0.000 0.488 2762 I N 0.017 120.477 120.570 -0.184 0.000 2.412 2762 I HA 0.419 4.589 4.170 -0.000 0.000 0.296 2762 I C -0.593 175.296 176.117 -0.379 0.000 0.987 2762 I CA -0.672 60.451 61.300 -0.294 0.000 1.180 2762 I CB 1.677 39.550 38.000 -0.212 0.000 1.340 2762 I HN 0.043 nan 8.210 nan 0.000 0.455 2763 D N 3.915 123.908 120.400 -0.678 0.000 2.636 2763 D HA 0.624 5.264 4.640 -0.000 0.000 0.275 2763 D C -1.499 174.437 176.300 -0.607 0.000 1.130 2763 D CA -0.360 53.292 54.000 -0.581 0.000 1.031 2763 D CB 2.665 43.118 40.800 -0.577 0.000 1.451 2763 D HN 0.122 nan 8.370 nan 0.000 0.505 2764 V N 1.553 121.300 119.914 -0.279 0.000 2.588 2764 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 2764 V C -0.301 175.877 176.094 0.140 0.000 1.042 2764 V CA -0.821 61.385 62.300 -0.156 0.000 0.877 2764 V CB 1.815 33.359 31.823 -0.466 0.000 0.996 2764 V HN 0.424 nan 8.190 nan 0.000 0.425 2765 R N 3.149 123.771 120.500 0.203 0.000 2.288 2765 R HA 0.446 4.786 4.340 -0.000 0.000 0.326 2765 R C 0.332 176.591 176.300 -0.067 0.000 0.959 2765 R CA -0.238 55.926 56.100 0.106 0.000 0.834 2765 R CB 1.220 31.522 30.300 0.004 0.000 1.157 2765 R HN 0.932 nan 8.270 nan 0.000 0.470 2766 G N 3.657 112.419 108.800 -0.064 0.000 2.349 2766 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.232 2766 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.232 2766 G C -0.385 174.375 174.900 -0.232 0.000 1.240 2766 G CA -0.015 44.997 45.100 -0.146 0.000 0.870 2766 G HN 0.566 nan 8.290 nan 0.000 0.528 2767 Y N 0.621 120.751 120.300 -0.283 0.000 2.895 2767 Y HA -0.007 4.543 4.550 -0.000 0.000 0.334 2767 Y C 1.978 177.645 175.900 -0.389 0.000 1.261 2767 Y CA 0.404 58.298 58.100 -0.343 0.000 1.560 2767 Y CB 0.304 38.496 38.460 -0.447 0.000 1.253 2767 Y HN 0.435 nan 8.280 nan 0.000 0.582 2768 V N -0.841 119.030 119.914 -0.072 0.000 2.720 2768 V HA -0.235 3.885 4.120 -0.000 0.000 0.256 2768 V C 1.163 177.215 176.094 -0.071 0.000 1.082 2768 V CA 1.983 64.239 62.300 -0.074 0.000 1.101 2768 V CB -0.382 31.419 31.823 -0.036 0.000 0.693 2768 V HN 0.755 nan 8.190 nan 0.000 0.479 2769 D N 1.021 121.374 120.400 -0.078 0.000 2.149 2769 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 2769 D C 1.633 177.971 176.300 0.063 0.000 0.990 2769 D CA 2.504 56.498 54.000 -0.009 0.000 0.839 2769 D CB -0.292 40.525 40.800 0.028 0.000 0.948 2769 D HN 0.944 nan 8.370 nan 0.000 0.460 2770 Y N -2.870 117.463 120.300 0.056 0.000 2.666 2770 Y HA 0.508 5.058 4.550 -0.000 0.000 0.260 2770 Y C -0.288 175.637 175.900 0.042 0.000 1.089 2770 Y CA -0.781 57.341 58.100 0.037 0.000 1.246 2770 Y CB -0.090 38.383 38.460 0.022 0.000 1.353 2770 Y HN -0.311 nan 8.280 nan 0.000 0.558 2771 S N 4.005 119.677 115.700 -0.046 0.000 2.422 2771 S HA 0.509 4.979 4.470 -0.000 0.000 0.308 2771 S C -2.504 172.105 174.600 0.015 0.000 1.097 2771 S CA -0.943 57.269 58.200 0.020 0.000 1.099 2771 S CB 0.935 64.082 63.200 -0.087 0.000 0.976 2771 S HN 0.102 nan 8.310 nan 0.000 0.471 2772 P HA 0.252 nan 4.420 nan 0.000 0.274 2772 P C -0.340 176.965 177.300 0.010 0.000 1.237 2772 P CA -0.556 62.557 63.100 0.023 0.000 0.793 2772 P CB 0.472 32.191 31.700 0.031 0.000 0.977 2773 L N 0.569 121.793 121.223 0.003 0.000 2.464 2773 L HA 0.323 4.663 4.340 -0.000 0.000 0.264 2773 L C 1.729 178.607 176.870 0.014 0.000 1.199 2773 L CA 0.917 55.756 54.840 -0.001 0.000 0.818 2773 L CB -0.360 41.693 42.059 -0.010 0.000 1.102 2773 L HN 0.810 nan 8.230 nan 0.000 0.473 2774 G N 0.778 109.590 108.800 0.021 0.000 2.259 2774 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 2774 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 2774 G C 0.423 175.353 174.900 0.050 0.000 1.001 2774 G CA -0.293 44.830 45.100 0.038 0.000 0.627 2774 G HN 1.024 nan 8.290 nan 0.000 0.501 2775 G N 0.064 108.886 108.800 0.036 0.000 2.448 2775 G HA2 0.842 4.802 3.960 -0.000 0.000 0.285 2775 G HA3 0.842 4.802 3.960 -0.000 0.000 0.285 2775 G C -0.152 174.795 174.900 0.078 0.000 1.176 2775 G CA 0.524 45.642 45.100 0.030 0.000 0.852 2775 G HN 1.719 nan 8.290 nan 0.000 0.530 2776 A N -0.281 122.600 122.820 0.103 0.000 2.594 2776 A HA 0.578 4.898 4.320 -0.000 0.000 0.296 2776 A C -1.104 176.599 177.584 0.198 0.000 1.061 2776 A CA -0.516 51.618 52.037 0.162 0.000 0.689 2776 A CB 1.115 20.212 19.000 0.162 0.000 1.280 2776 A HN 1.047 nan 8.150 nan 0.000 0.406 2777 C N 1.810 121.278 119.300 0.280 0.000 2.346 2777 C HA 0.672 5.132 4.460 -0.000 0.000 0.326 2777 C C -0.297 174.988 174.990 0.491 0.000 1.224 2777 C CA -0.536 58.691 59.018 0.348 0.000 1.408 2777 C CB 0.524 28.367 27.740 0.172 0.000 2.089 2777 C HN 0.645 nan 8.230 nan 0.000 0.456 2778 V N 6.674 126.832 119.914 0.407 0.000 2.378 2778 V HA 0.527 4.646 4.120 -0.000 0.000 0.288 2778 V C -2.121 173.954 176.094 -0.032 0.000 1.016 2778 V CA -1.119 61.305 62.300 0.208 0.000 0.840 2778 V CB 1.764 33.655 31.823 0.113 0.000 0.994 2778 V HN 0.709 nan 8.190 nan 0.000 0.431 2779 P HA 0.586 nan 4.420 nan 0.000 0.290 2779 P C -1.196 175.823 177.300 -0.468 0.000 1.283 2779 P CA -0.930 61.602 63.100 -0.947 0.000 0.869 2779 P CB 2.048 32.761 31.700 -1.645 0.000 1.100 2780 M N 1.749 121.092 119.600 -0.429 0.000 1.996 2780 M HA 0.325 4.805 4.480 -0.000 0.000 0.268 2780 M C 0.057 176.217 176.300 -0.233 0.000 0.888 2780 M CA -0.367 54.786 55.300 -0.245 0.000 0.939 2780 M CB 2.004 34.506 32.600 -0.164 0.000 1.736 2780 M HN 0.263 nan 8.290 nan 0.000 0.407 2781 R N 1.194 121.568 120.500 -0.209 0.000 2.265 2781 R HA 0.624 4.964 4.340 -0.000 0.000 0.314 2781 R C 0.248 176.489 176.300 -0.098 0.000 1.053 2781 R CA 0.079 56.092 56.100 -0.145 0.000 0.931 2781 R CB 1.002 31.223 30.300 -0.132 0.000 1.024 2781 R HN 0.786 nan 8.270 nan 0.000 0.457 2782 G N 0.418 109.189 108.800 -0.048 0.000 3.019 2782 G HA2 0.094 4.054 3.960 -0.000 0.000 0.152 2782 G HA3 0.094 4.054 3.960 -0.000 0.000 0.152 2782 G C 0.533 175.438 174.900 0.008 0.000 1.320 2782 G CA 0.265 45.349 45.100 -0.026 0.000 1.013 2782 G HN 0.638 nan 8.290 nan 0.000 0.593 2783 T N -3.010 111.594 114.554 0.082 0.000 3.042 2783 T HA 0.066 4.416 4.350 -0.000 0.000 0.245 2783 T C 2.111 177.053 174.700 0.403 0.000 1.029 2783 T CA 1.512 63.752 62.100 0.235 0.000 1.120 2783 T CB -0.052 68.943 68.868 0.212 0.000 0.917 2783 T HN 0.658 nan 8.240 nan 0.000 0.467 2784 S N 1.123 116.954 115.700 0.219 0.000 2.526 2784 S HA 0.311 4.781 4.470 -0.000 0.000 0.220 2784 S C -0.125 174.566 174.600 0.151 0.000 1.017 2784 S CA -0.094 58.210 58.200 0.174 0.000 0.930 2784 S CB -0.051 63.213 63.200 0.107 0.000 0.856 2784 S HN 0.741 nan 8.310 nan 0.000 0.497 2785 D N -0.119 120.363 120.400 0.136 0.000 2.643 2785 D HA 0.604 5.244 4.640 -0.000 0.000 0.283 2785 D C -1.220 175.135 176.300 0.091 0.000 1.242 2785 D CA -0.741 53.334 54.000 0.126 0.000 0.863 2785 D CB 0.929 41.785 40.800 0.093 0.000 1.382 2785 D HN 0.213 nan 8.370 nan 0.000 0.444 2786 I N -0.526 120.099 120.570 0.092 0.000 2.582 2786 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 2786 I C -1.435 174.638 176.117 -0.074 0.000 1.066 2786 I CA -1.046 60.252 61.300 -0.003 0.000 1.053 2786 I CB 1.509 39.543 38.000 0.056 0.000 1.241 2786 I HN 0.387 nan 8.210 nan 0.000 0.421 2787 M N 6.251 125.738 119.600 -0.189 0.000 2.404 2787 M HA 0.398 4.877 4.480 -0.000 0.000 0.338 2787 M C -1.772 174.379 176.300 -0.248 0.000 1.150 2787 M CA -0.264 54.938 55.300 -0.163 0.000 1.016 2787 M CB 1.775 34.305 32.600 -0.118 0.000 1.672 2787 M HN 0.465 nan 8.290 nan 0.000 0.448 2788 W N 0.340 121.603 121.300 -0.062 0.000 2.915 2788 W HA 0.510 5.170 4.660 -0.000 0.000 0.337 2788 W C -0.839 175.712 176.519 0.053 0.000 1.102 2788 W CA -0.386 56.978 57.345 0.033 0.000 1.224 2788 W CB 2.259 31.789 29.460 0.117 0.000 1.416 2788 W HN 0.353 nan 8.180 nan 0.000 0.503 2789 T N 2.612 117.369 114.554 0.340 0.000 2.809 2789 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 2789 T C -1.020 173.850 174.700 0.283 0.000 0.992 2789 T CA -0.559 61.667 62.100 0.210 0.000 0.957 2789 T CB 1.049 69.983 68.868 0.111 0.000 0.942 2789 T HN 0.088 nan 8.240 nan 0.000 0.439 2790 V N 4.279 124.355 119.914 0.271 0.000 2.347 2790 V HA 0.485 4.605 4.120 -0.000 0.000 0.280 2790 V C 0.116 176.377 176.094 0.278 0.000 1.021 2790 V CA -0.805 61.672 62.300 0.294 0.000 0.847 2790 V CB 1.430 33.481 31.823 0.381 0.000 0.990 2790 V HN 0.694 nan 8.190 nan 0.000 0.444 2791 K N 4.208 124.753 120.400 0.243 0.000 2.339 2791 K HA 0.492 4.812 4.320 -0.000 0.000 0.264 2791 K C -1.224 175.533 176.600 0.262 0.000 0.986 2791 K CA -0.602 55.827 56.287 0.236 0.000 0.866 2791 K CB 0.882 33.476 32.500 0.156 0.000 1.103 2791 K HN 0.517 nan 8.250 nan 0.000 0.441 2792 Y N 2.207 122.545 120.300 0.064 0.000 2.314 2792 Y HA 0.097 4.647 4.550 -0.000 0.000 0.334 2792 Y C 1.742 177.673 175.900 0.052 0.000 1.266 2792 Y CA -0.388 57.748 58.100 0.059 0.000 1.391 2792 Y CB 0.950 39.440 38.460 0.049 0.000 1.306 2792 Y HN 0.624 nan 8.280 nan 0.000 0.558 2793 R N 1.461 122.040 120.500 0.131 0.000 2.105 2793 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 2793 R C 1.008 177.376 176.300 0.114 0.000 1.135 2793 R CA 1.999 58.154 56.100 0.093 0.000 0.967 2793 R CB -0.219 30.115 30.300 0.056 0.000 0.861 2793 R HN 0.873 nan 8.270 nan 0.000 0.442 2794 N N -0.839 117.957 118.700 0.160 0.000 2.461 2794 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 2794 N C 0.959 176.527 175.510 0.096 0.000 1.134 2794 N CA 0.981 54.101 53.050 0.117 0.000 0.878 2794 N CB 0.575 39.132 38.487 0.117 0.000 0.972 2794 N HN 0.403 nan 8.380 nan 0.000 0.456 2795 G N -0.406 108.465 108.800 0.117 0.000 2.213 2795 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.236 2795 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.236 2795 G C -0.029 174.910 174.900 0.065 0.000 0.991 2795 G CA 0.109 45.258 45.100 0.082 0.000 0.629 2795 G HN 0.663 nan 8.290 nan 0.000 0.517 2796 K N 0.730 121.162 120.400 0.053 0.000 2.485 2796 K HA 0.430 4.750 4.320 -0.000 0.000 0.277 2796 K C -0.272 176.332 176.600 0.007 0.000 0.990 2796 K CA 0.151 56.406 56.287 -0.053 0.000 0.994 2796 K CB 0.535 32.868 32.500 -0.277 0.000 0.906 2796 K HN 0.138 nan 8.250 nan 0.000 0.488 2797 V N 6.341 126.237 119.914 -0.030 0.000 2.531 2797 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 2797 V C -0.444 175.614 176.094 -0.061 0.000 1.034 2797 V CA -0.851 61.453 62.300 0.006 0.000 0.865 2797 V CB 1.432 33.258 31.823 0.006 0.000 0.995 2797 V HN 0.675 nan 8.190 nan 0.000 0.424 2798 L N 5.232 126.430 121.223 -0.042 0.000 2.342 2798 L HA 0.725 5.065 4.340 -0.000 0.000 0.271 2798 L C -0.144 176.539 176.870 -0.311 0.000 1.008 2798 L CA -0.741 53.970 54.840 -0.215 0.000 0.818 2798 L CB 2.141 44.137 42.059 -0.106 0.000 1.296 2798 L HN 0.506 nan 8.230 nan 0.000 0.427 2799 R N 2.283 122.429 120.500 -0.591 0.000 2.561 2799 R HA 0.698 5.038 4.340 -0.000 0.000 0.297 2799 R C -1.617 174.248 176.300 -0.724 0.000 0.969 2799 R CA -0.543 55.293 56.100 -0.440 0.000 0.879 2799 R CB 2.113 32.276 30.300 -0.228 0.000 1.178 2799 R HN 0.338 nan 8.270 nan 0.000 0.445 2800 F N 0.759 120.666 119.950 -0.072 0.000 2.620 2800 F HA 0.537 5.064 4.527 -0.000 0.000 0.320 2800 F C -0.105 175.424 175.800 -0.452 0.000 1.069 2800 F CA -0.983 56.854 58.000 -0.271 0.000 0.953 2800 F CB 2.272 41.055 39.000 -0.362 0.000 1.322 2800 F HN 0.137 nan 8.300 nan 0.000 0.479 2801 K N 2.128 122.265 120.400 -0.438 0.000 2.581 2801 K HA 0.582 4.902 4.320 -0.000 0.000 0.249 2801 K C -2.215 174.182 176.600 -0.338 0.000 0.966 2801 K CA -0.335 55.739 56.287 -0.355 0.000 0.811 2801 K CB 1.301 33.734 32.500 -0.111 0.000 1.223 2801 K HN 0.606 nan 8.250 nan 0.000 0.438 2802 F N 1.726 121.790 119.950 0.190 0.000 2.563 2802 F HA 0.614 5.141 4.527 -0.000 0.000 0.316 2802 F C 0.447 176.319 175.800 0.119 0.000 1.076 2802 F CA -1.396 56.691 58.000 0.145 0.000 0.921 2802 F CB 1.923 41.015 39.000 0.153 0.000 1.209 2802 F HN 0.498 nan 8.300 nan 0.000 0.462 2803 A N 1.821 124.815 122.820 0.290 0.000 2.386 2803 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 2803 A C 0.581 178.282 177.584 0.195 0.000 1.082 2803 A CA -0.263 51.887 52.037 0.188 0.000 0.789 2803 A CB 0.115 19.193 19.000 0.129 0.000 1.025 2803 A HN 0.955 nan 8.150 nan 0.000 0.490 2804 I N -2.452 118.223 120.570 0.174 0.000 4.624 2804 I HA 0.487 4.657 4.170 -0.000 0.000 0.327 2804 I C 0.464 176.656 176.117 0.126 0.000 1.295 2804 I CA -0.129 61.283 61.300 0.187 0.000 1.267 2804 I CB 0.320 38.476 38.000 0.260 0.000 1.249 2804 I HN 0.556 nan 8.210 nan 0.000 0.440 2805 R N 1.055 121.602 120.500 0.078 0.000 2.604 2805 R HA 0.295 4.634 4.340 -0.000 0.000 0.261 2805 R C -0.012 176.256 176.300 -0.052 0.000 1.080 2805 R CA 0.430 56.495 56.100 -0.059 0.000 0.917 2805 R CB 1.579 31.724 30.300 -0.258 0.000 1.252 2805 R HN 0.184 nan 8.270 nan 0.000 0.456 2806 T N -1.887 112.617 114.554 -0.085 0.000 3.069 2806 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 2806 T C 0.478 175.131 174.700 -0.079 0.000 1.053 2806 T CA 0.598 62.665 62.100 -0.055 0.000 0.964 2806 T CB 0.040 68.885 68.868 -0.038 0.000 1.005 2806 T HN 0.603 nan 8.240 nan 0.000 0.532 2807 T N -0.602 113.865 114.554 -0.146 0.000 2.916 2807 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 2807 T C -3.343 171.240 174.700 -0.195 0.000 1.064 2807 T CA -2.204 59.808 62.100 -0.147 0.000 1.011 2807 T CB 1.576 70.347 68.868 -0.160 0.000 1.152 2807 T HN -0.180 nan 8.240 nan 0.000 0.510 2808 P HA 0.225 nan 4.420 nan 0.000 0.271 2808 P C -0.843 176.383 177.300 -0.123 0.000 1.218 2808 P CA -0.429 62.637 63.100 -0.057 0.000 0.780 2808 P CB 0.282 31.984 31.700 0.002 0.000 0.901 2809 W N 1.391 122.689 121.300 -0.003 0.000 2.210 2809 W HA 0.372 5.032 4.660 -0.000 0.000 0.330 2809 W C 1.522 178.035 176.519 -0.010 0.000 1.334 2809 W CA 1.601 58.944 57.345 -0.003 0.000 1.227 2809 W CB -0.202 29.259 29.460 0.001 0.000 1.178 2809 W HN 0.750 nan 8.180 nan 0.000 0.560 2810 G N 1.067 109.963 108.800 0.161 0.000 2.143 2810 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.248 2810 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.248 2810 G C 0.884 175.792 174.900 0.013 0.000 0.991 2810 G CA 0.545 45.700 45.100 0.091 0.000 0.689 2810 G HN 0.807 nan 8.290 nan 0.000 0.522 2811 S N -0.938 114.742 115.700 -0.034 0.000 2.556 2811 S HA 0.456 4.926 4.470 -0.000 0.000 0.216 2811 S C 0.982 175.531 174.600 -0.085 0.000 0.970 2811 S CA -0.155 58.012 58.200 -0.055 0.000 0.912 2811 S CB 0.238 63.401 63.200 -0.063 0.000 0.790 2811 S HN 0.502 nan 8.310 nan 0.000 0.504 2812 I N 2.458 122.967 120.570 -0.101 0.000 2.598 2812 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 2812 I C 0.247 176.275 176.117 -0.148 0.000 1.140 2812 I CA 0.337 61.560 61.300 -0.128 0.000 1.420 2812 I CB 0.556 38.476 38.000 -0.134 0.000 1.387 2812 I HN 0.257 nan 8.210 nan 0.000 0.553 2813 Q N 8.678 128.372 119.800 -0.175 0.000 2.506 2813 Q HA 0.215 4.555 4.340 -0.000 0.000 0.242 2813 Q C -1.435 174.365 176.000 -0.333 0.000 1.060 2813 Q CA -1.730 53.946 55.803 -0.212 0.000 0.826 2813 Q CB 1.278 29.920 28.738 -0.161 0.000 1.169 2813 Q HN 0.479 nan 8.270 nan 0.000 0.521 2814 P HA -0.229 nan 4.420 nan 0.000 0.219 2814 P C 0.155 176.925 177.300 -0.883 0.000 1.158 2814 P CA 1.722 64.369 63.100 -0.755 0.000 0.895 2814 P CB 0.113 31.136 31.700 -1.129 0.000 0.792 2815 F N -0.750 118.957 119.950 -0.404 0.000 2.855 2815 F HA 0.293 4.820 4.527 -0.000 0.000 0.317 2815 F C 0.938 176.246 175.800 -0.820 0.000 1.169 2815 F CA -1.007 56.500 58.000 -0.822 0.000 1.299 2815 F CB -0.051 38.800 39.000 -0.249 0.000 0.962 2815 F HN -0.133 nan 8.300 nan 0.000 0.506 2816 E N 1.196 121.097 120.200 -0.498 0.000 2.558 2816 E HA 0.180 4.530 4.350 -0.000 0.000 0.255 2816 E C 1.381 177.854 176.600 -0.212 0.000 0.968 2816 E CA 1.086 57.326 56.400 -0.268 0.000 0.939 2816 E CB 0.386 29.970 29.700 -0.194 0.000 0.921 2816 E HN 0.647 nan 8.360 nan 0.000 0.477 2817 G N 4.107 112.892 108.800 -0.026 0.000 2.205 2817 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.261 2817 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.261 2817 G C -0.022 175.057 174.900 0.297 0.000 0.980 2817 G CA 0.149 45.316 45.100 0.112 0.000 0.632 2817 G HN 0.473 nan 8.290 nan 0.000 0.533 2818 F N 2.842 122.837 119.950 0.076 0.000 2.429 2818 F HA 0.481 5.008 4.527 -0.000 0.000 0.348 2818 F C -0.470 175.346 175.800 0.026 0.000 1.109 2818 F CA -2.768 55.265 58.000 0.056 0.000 1.232 2818 F CB 0.043 39.089 39.000 0.077 0.000 1.157 2818 F HN 0.003 nan 8.300 nan 0.000 0.564 2819 P HA 0.146 nan 4.420 nan 0.000 0.276 2819 P C -0.475 176.861 177.300 0.059 0.000 1.261 2819 P CA -0.448 62.703 63.100 0.084 0.000 0.800 2819 P CB 0.983 32.702 31.700 0.031 0.000 1.066 2820 E N 1.158 121.374 120.200 0.027 0.000 2.383 2820 E HA 0.193 4.543 4.350 -0.000 0.000 0.264 2820 E C -1.653 174.929 176.600 -0.031 0.000 1.050 2820 E CA -1.293 55.107 56.400 0.000 0.000 0.896 2820 E CB -0.487 29.213 29.700 0.001 0.000 0.982 2820 E HN 0.427 nan 8.360 nan 0.000 0.424 2821 P HA 0.111 nan 4.420 nan 0.000 0.274 2821 P C -0.493 176.775 177.300 -0.052 0.000 1.231 2821 P CA -0.232 62.825 63.100 -0.072 0.000 0.790 2821 P CB 0.747 32.390 31.700 -0.096 0.000 0.951 2822 T N -2.556 111.965 114.554 -0.054 0.000 2.896 2822 T HA 0.261 4.611 4.350 -0.000 0.000 0.297 2822 T C 0.920 175.593 174.700 -0.045 0.000 1.108 2822 T CA -0.717 61.357 62.100 -0.043 0.000 1.004 2822 T CB 1.670 70.515 68.868 -0.039 0.000 1.159 2822 T HN 0.216 nan 8.240 nan 0.000 0.499 2823 E N 0.714 120.892 120.200 -0.036 0.000 2.118 2823 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 2823 E C 1.699 178.275 176.600 -0.040 0.000 0.992 2823 E CA 1.506 57.885 56.400 -0.035 0.000 0.804 2823 E CB -0.106 29.578 29.700 -0.027 0.000 0.741 2823 E HN 0.848 nan 8.360 nan 0.000 0.458 2824 E N 0.788 120.964 120.200 -0.040 0.000 2.051 2824 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 2824 E C 1.888 178.453 176.600 -0.058 0.000 0.991 2824 E CA 1.394 57.768 56.400 -0.044 0.000 0.799 2824 E CB -0.295 29.381 29.700 -0.040 0.000 0.748 2824 E HN 0.192 nan 8.360 nan 0.000 0.449 2825 A N 0.347 123.128 122.820 -0.065 0.000 1.972 2825 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 2825 A C 2.130 179.661 177.584 -0.089 0.000 1.169 2825 A CA 1.341 53.327 52.037 -0.085 0.000 0.635 2825 A CB -0.711 18.235 19.000 -0.089 0.000 0.810 2825 A HN 0.381 nan 8.150 nan 0.000 0.446 2826 L N -0.359 120.820 121.223 -0.072 0.000 2.261 2826 L HA -0.100 4.240 4.340 -0.000 0.000 0.216 2826 L C 1.821 178.653 176.870 -0.064 0.000 1.114 2826 L CA 1.889 56.689 54.840 -0.066 0.000 0.777 2826 L CB -0.320 41.708 42.059 -0.052 0.000 0.910 2826 L HN 0.325 nan 8.230 nan 0.000 0.440 2827 K N -0.854 119.508 120.400 -0.064 0.000 2.426 2827 K HA 0.113 4.432 4.320 -0.000 0.000 0.193 2827 K C 1.010 177.565 176.600 -0.076 0.000 1.028 2827 K CA 0.479 56.730 56.287 -0.059 0.000 1.047 2827 K CB 0.086 32.557 32.500 -0.048 0.000 0.821 2827 K HN 0.509 nan 8.250 nan 0.000 0.513 2828 S N 0.251 115.889 115.700 -0.104 0.000 2.694 2828 S HA 0.178 4.648 4.470 -0.000 0.000 0.278 2828 S C 0.847 175.342 174.600 -0.176 0.000 1.152 2828 S CA -0.689 57.423 58.200 -0.148 0.000 1.010 2828 S CB 1.127 64.213 63.200 -0.189 0.000 1.104 2828 S HN -0.036 nan 8.310 nan 0.000 0.547 2829 E N -0.041 119.996 120.200 -0.271 0.000 2.479 2829 E HA 0.256 4.606 4.350 -0.000 0.000 0.193 2829 E C -0.001 176.369 176.600 -0.383 0.000 1.049 2829 E CA -0.012 56.222 56.400 -0.277 0.000 0.870 2829 E CB -0.256 29.288 29.700 -0.261 0.000 0.944 2829 E HN 0.528 nan 8.360 nan 0.000 0.492 2830 L N 1.814 122.764 121.223 -0.454 0.000 2.410 2830 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 2830 L C 0.654 177.411 176.870 -0.188 0.000 1.152 2830 L CA -0.039 54.577 54.840 -0.372 0.000 0.855 2830 L CB 0.351 42.205 42.059 -0.341 0.000 1.129 2830 L HN -0.142 nan 8.230 nan 0.000 0.463 2831 L N 2.313 123.467 121.223 -0.116 0.000 2.416 2831 L HA 0.531 4.871 4.340 -0.000 0.000 0.263 2831 L C 0.734 177.509 176.870 -0.157 0.000 1.065 2831 L CA -0.816 53.972 54.840 -0.087 0.000 0.798 2831 L CB 0.976 43.024 42.059 -0.018 0.000 1.267 2831 L HN 0.676 nan 8.230 nan 0.000 0.467 2832 A N 0.275 122.998 122.820 -0.163 0.000 2.567 2832 A HA 0.373 4.693 4.320 -0.000 0.000 0.240 2832 A C 1.142 178.301 177.584 -0.708 0.000 1.053 2832 A CA 0.728 52.566 52.037 -0.332 0.000 0.755 2832 A CB -0.558 18.380 19.000 -0.102 0.000 0.978 2832 A HN 1.105 nan 8.150 nan 0.000 0.507 2833 G N 1.625 109.744 108.800 -1.136 0.000 2.234 2833 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 2833 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 2833 G C 0.119 174.766 174.900 -0.421 0.000 0.987 2833 G CA 0.605 44.983 45.100 -1.203 0.000 0.625 2833 G HN 0.895 nan 8.290 nan 0.000 0.532 2834 E N 1.050 121.087 120.200 -0.271 0.000 2.349 2834 E HA 0.362 4.712 4.350 -0.000 0.000 0.262 2834 E C -1.235 175.320 176.600 -0.074 0.000 1.088 2834 E CA -1.213 55.132 56.400 -0.092 0.000 0.899 2834 E CB 1.276 30.973 29.700 -0.004 0.000 1.044 2834 E HN 0.201 nan 8.360 nan 0.000 0.420 2835 P HA -0.014 nan 4.420 nan 0.000 0.240 2835 P C 0.370 177.697 177.300 0.045 0.000 1.190 2835 P CA 0.696 63.854 63.100 0.097 0.000 0.781 2835 P CB 0.386 32.188 31.700 0.170 0.000 0.931 2836 E N 0.851 121.058 120.200 0.011 0.000 2.160 2836 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 2836 E C 2.080 178.696 176.600 0.026 0.000 0.991 2836 E CA 1.124 57.535 56.400 0.018 0.000 0.810 2836 E CB -0.615 29.097 29.700 0.019 0.000 0.742 2836 E HN 0.423 nan 8.360 nan 0.000 0.466 2837 I N -1.299 119.280 120.570 0.015 0.000 2.700 2837 I HA -0.166 4.004 4.170 -0.000 0.000 0.261 2837 I C 1.968 178.109 176.117 0.040 0.000 1.219 2837 I CA 1.126 62.454 61.300 0.047 0.000 1.463 2837 I CB -0.338 37.695 38.000 0.056 0.000 1.092 2837 I HN 0.005 nan 8.210 nan 0.000 0.452 2838 I N 1.770 122.357 120.570 0.029 0.000 2.928 2838 I HA 0.054 4.223 4.170 -0.000 0.000 0.266 2838 I C 1.903 178.026 176.117 0.010 0.000 1.234 2838 I CA 1.107 62.418 61.300 0.018 0.000 1.483 2838 I CB -0.387 37.620 38.000 0.011 0.000 1.097 2838 I HN 0.605 nan 8.210 nan 0.000 0.455 2839 G N 1.351 110.161 108.800 0.017 0.000 2.179 2839 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.220 2839 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.220 2839 G C 0.423 175.327 174.900 0.008 0.000 0.990 2839 G CA 0.166 45.273 45.100 0.013 0.000 0.646 2839 G HN 0.414 nan 8.290 nan 0.000 0.517 2840 T N -1.699 112.860 114.554 0.008 0.000 2.912 2840 T HA 0.697 5.047 4.350 -0.000 0.000 0.288 2840 T C 1.424 176.136 174.700 0.020 0.000 1.030 2840 T CA 0.675 62.779 62.100 0.006 0.000 1.020 2840 T CB 1.779 70.642 68.868 -0.009 0.000 1.056 2840 T HN 0.955 nan 8.240 nan 0.000 0.480 2841 S N 0.534 116.245 115.700 0.018 0.000 2.461 2841 S HA 0.089 4.559 4.470 -0.000 0.000 0.228 2841 S C 0.371 174.992 174.600 0.035 0.000 1.005 2841 S CA 0.044 58.258 58.200 0.023 0.000 0.942 2841 S CB -0.426 62.785 63.200 0.017 0.000 0.776 2841 S HN 0.820 nan 8.310 nan 0.000 0.514 2842 E N 0.190 120.415 120.200 0.041 0.000 2.227 2842 E HA 0.439 4.788 4.350 -0.000 0.000 0.268 2842 E C -1.399 175.267 176.600 0.110 0.000 0.907 2842 E CA -1.086 55.357 56.400 0.071 0.000 0.786 2842 E CB 1.207 30.937 29.700 0.051 0.000 1.191 2842 E HN 0.260 nan 8.360 nan 0.000 0.411 2843 F N 3.231 123.169 119.950 -0.021 0.000 2.578 2843 F HA 0.127 4.654 4.527 -0.000 0.000 0.376 2843 F C -2.017 173.773 175.800 -0.017 0.000 1.085 2843 F CA -1.792 56.195 58.000 -0.022 0.000 1.260 2843 F CB 0.298 39.283 39.000 -0.025 0.000 1.095 2843 F HN 0.221 nan 8.300 nan 0.000 0.573 2844 P HA -0.008 nan 4.420 nan 0.000 0.262 2844 P C -1.074 175.976 177.300 -0.416 0.000 1.182 2844 P CA 0.241 63.086 63.100 -0.426 0.000 0.761 2844 P CB 0.427 31.861 31.700 -0.445 0.000 0.795 2845 Q N 1.381 121.068 119.800 -0.188 0.000 2.235 2845 Q HA 0.573 4.913 4.340 -0.000 0.000 0.256 2845 Q C -0.762 175.181 176.000 -0.096 0.000 0.951 2845 Q CA -0.703 55.037 55.803 -0.105 0.000 0.890 2845 Q CB 2.560 31.275 28.738 -0.037 0.000 1.279 2845 Q HN 0.218 nan 8.270 nan 0.000 0.444 2846 V N 1.916 121.792 119.914 -0.064 0.000 2.577 2846 V HA 0.311 4.431 4.120 -0.000 0.000 0.303 2846 V C -0.941 175.139 176.094 -0.025 0.000 1.042 2846 V CA -0.827 61.444 62.300 -0.049 0.000 0.872 2846 V CB 1.702 33.493 31.823 -0.052 0.000 0.998 2846 V HN 0.639 nan 8.190 nan 0.000 0.423 2847 K N 5.986 126.373 120.400 -0.021 0.000 2.402 2847 K HA 0.267 4.587 4.320 -0.000 0.000 0.285 2847 K C -0.292 176.303 176.600 -0.008 0.000 1.054 2847 K CA 0.022 56.301 56.287 -0.012 0.000 1.001 2847 K CB 0.533 33.026 32.500 -0.012 0.000 0.946 2847 K HN 0.546 nan 8.250 nan 0.000 0.473 2848 K N 2.515 122.913 120.400 -0.003 0.000 2.185 2848 K HA 0.096 4.416 4.320 -0.000 0.000 0.271 2848 K C 0.051 176.650 176.600 -0.002 0.000 1.013 2848 K CA -0.509 55.778 56.287 -0.001 0.000 0.943 2848 K CB 0.932 33.434 32.500 0.004 0.000 0.998 2848 K HN 0.340 nan 8.250 nan 0.000 0.468 2849 K N 1.876 122.275 120.400 -0.002 0.000 2.412 2849 K HA 0.093 4.412 4.320 -0.000 0.000 0.281 2849 K C -0.059 176.541 176.600 -0.001 0.000 1.027 2849 K CA -0.221 56.065 56.287 -0.002 0.000 0.989 2849 K CB 0.738 33.236 32.500 -0.002 0.000 0.935 2849 K HN 0.713 nan 8.250 nan 0.000 0.475 2850 A N 0.000 122.819 122.820 -0.001 0.000 2.254 2850 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2850 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 2850 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2850 A HN 0.000 nan 8.150 nan 0.000 0.486